lactofen_CONF113_octanol

Title:	lactofen_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363323
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF113_octanol
Cl	-1.130487	3.297864	2.662510
F	-5.761315	2.276048	0.291671
F	-5.341046	1.128001	-1.478535
F	-5.195793	0.212618	0.462273
O	2.323032	-2.109248	0.669272
O	0.427610	2.906379	0.264050
O	0.261908	-4.836118	-0.226527
O	2.185158	-1.996792	-1.563419
O	-0.263760	-2.701327	0.202194
O	4.910113	-1.315185	-0.586814
O	5.982243	0.481773	-1.010305
N	4.974672	-0.111680	-0.711891
C	2.557522	-0.008949	-0.318610
C	1.967695	-3.491202	0.641154
C	1.489634	2.113002	0.003485
C	3.769701	0.649794	-0.481218
C	1.412530	0.726301	-0.064887
C	2.706701	2.766415	-0.161257
C	2.372450	-1.484669	-0.493948
C	-0.851463	2.467411	0.116284
C	3.847602	2.033430	-0.399629
C	-3.512984	1.743012	-0.125536
C	2.113468	-4.024793	2.053484
C	-1.720880	2.633451	1.188726
C	-1.317459	1.936860	-1.075361
C	0.527638	-3.608182	0.165435
C	-3.052323	2.281721	1.068934
C	-2.645488	1.564919	-1.194137
C	-4.952232	1.340313	-0.219083
C	-1.076109	-5.141608	-0.669381
C	-1.317000	-4.696273	-2.092424
H	2.629684	-4.037872	-0.035294
H	0.472146	0.208145	0.075519
H	2.755438	3.845155	-0.096082
H	4.792143	2.544527	-0.518396
H	1.872909	-5.086444	2.076424
H	1.452955	-3.506309	2.748523
H	3.142000	-3.910456	2.394093
H	-0.646750	1.818491	-1.916851
H	-3.714001	2.426855	1.912941
H	-2.985372	1.149529	-2.132350
H	-1.803698	-4.706239	0.016945
H	-1.145702	-6.224751	-0.587830
H	-0.589855	-5.135780	-2.775623
H	-1.286150	-3.612839	-2.201214
H	-2.307818	-5.031036	-2.402178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.721060
F2	C29	1.338314
F3	C29	1.335093
F4	C29	1.339875
O5	C14	1.427183
O5	C19	1.321220
O6	C15	1.351013
O6	C20	1.360351
O7	C30	1.442128
O7	C26	1.316083
O8	C19	1.200465
O9	C26	1.204179
O10	N12	1.211708
O11	N12	1.206829
N12	C16	1.443956
C13	C16	1.389159
C13	C17	1.384187
C13	C19	1.497580
C14	C23	1.516788
C14	C26	1.521104
C14	H32	1.093005
C15	C18	1.391165
C15	C17	1.390525
C16	C21	1.388227
C17	H33	1.082830
C18	H34	1.081805
C18	C21	1.376860
C20	C24	1.390535
C20	C25	1.385155
C21	H35	1.080501
C22	C28	1.387867
C22	C29	1.497449
C22	C27	1.388947
C23	H38	1.089479
C23	H37	1.090038
C23	H36	1.088806
C24	C27	1.382319
C25	C28	1.384236
C25	H39	1.082574
C27	H40	1.082234
C28	H41	1.080886
C30	H43	1.088436
C30	H42	1.090860
C30	C31	1.510431
C31	H45	1.089319
C31	H44	1.090260
C31	H46	1.090749

Solvation input


CPCM Dielectric	-0.03559943Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26571118	Eh
Nuclear Repulsion	3317.68075232	Eh
Electronic Energy	-5391.94646349	Eh
One Electron Energy	-9448.98726028	Eh
Two Electron Energy	4057.04079679	Eh
Potential Energy	-4141.81468621	Eh
Kinetic Energy	2067.54897504	Eh
Virial Ratio	2.00324865
Dispersion correction	-0.023396013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.27413	-20.29482	-1.02070
y	-35.34922	35.24671	-0.10251
z	-6.30857	6.71963	0.41106
μ [Debye]			2.80901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26571118	Eh
Final Single Point Energy	-2074.28910719
CPCM Dielectric	-0.03559943	Eh
Nuclear Repulsion	3317.68075232	Eh
Dispersion correction	-0.023396013	Eh

Report data

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